SJ-733
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This drug entry is a stub and has not been fully annotated. It is scheduled to be annotated soon.
Identification
- Generic Name
- SJ-733
- DrugBank Accession Number
- DB12659
- Background
SJ-733 has been used in trials studying Malaria.
- Type
- Small Molecule
- Groups
- Investigational
- Structure
- Weight
- Average: 468.412
Monoisotopic: 468.120938423 - Chemical Formula
- C24H16F4N4O2
- Synonyms
- Not Available
- External IDs
- (+)-SJ733
- SJ-733
- SJ733
Pharmacology
- Indication
Not Available
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- Pharmacodynamics
Not Available
- Mechanism of action
- Not Available
- Absorption
Not Available
- Volume of distribution
Not Available
- Protein binding
Not Available
- Metabolism
- Not Available
- Route of elimination
Not Available
- Half-life
Not Available
- Clearance
Not Available
- Adverse Effects
- Improve decision support & research outcomesWith structured adverse effects data, including: blackbox warnings, adverse reactions, warning & precautions, & incidence rates. View sample adverse effects data in our new Data Library!Improve decision support & research outcomes with our structured adverse effects data.
- Toxicity
Not Available
- Pathways
- Not Available
- Pharmacogenomic Effects/ADRs
- Not Available
Interactions
- Drug Interactions
- This information should not be interpreted without the help of a healthcare provider. If you believe you are experiencing an interaction, contact a healthcare provider immediately. The absence of an interaction does not necessarily mean no interactions exist.Not Available
- Food Interactions
- Not Available
Categories
- Drug Categories
- Chemical TaxonomyProvided by Classyfire
- Description
- This compound belongs to the class of organic compounds known as isoquinolones and derivatives. These are aromatic polycyclic compounds containing a ketone bearing isoquinoline moiety.
- Kingdom
- Organic compounds
- Super Class
- Organoheterocyclic compounds
- Class
- Isoquinolines and derivatives
- Sub Class
- Isoquinolones and derivatives
- Direct Parent
- Isoquinolones and derivatives
- Alternative Parents
- Tetrahydroisoquinolines / Anilides / Benzonitriles / N-arylamides / Fluorobenzenes / Pyridines and derivatives / Aryl fluorides / Tertiary carboxylic acid amides / Heteroaromatic compounds / Secondary carboxylic acid amides show 8 more
- Substituents
- Alkyl fluoride / Alkyl halide / Anilide / Aromatic heteropolycyclic compound / Aryl fluoride / Aryl halide / Azacycle / Benzenoid / Benzonitrile / Carbonitrile show 24 more
- Molecular Framework
- Aromatic heteropolycyclic compounds
- External Descriptors
- Not Available
- Affected organisms
- Not Available
Chemical Identifiers
- UNII
- VT3A7NA96K
- CAS number
- 1424799-20-1
- InChI Key
- VKCPFWKTFZAOTO-LEWJYISDSA-N
- InChI
- InChI=1S/C24H16F4N4O2/c25-19-8-7-16(10-15(19)11-29)31-22(33)20-17-5-1-2-6-18(17)23(34)32(13-24(26,27)28)21(20)14-4-3-9-30-12-14/h1-10,12,20-21H,13H2,(H,31,33)/t20-,21+/m0/s1
- IUPAC Name
- (3S,4S)-N-(3-cyano-4-fluorophenyl)-1-oxo-3-(pyridin-3-yl)-2-(2,2,2-trifluoroethyl)-1,2,3,4-tetrahydroisoquinoline-4-carboxamide
- SMILES
- FC1=CC=C(NC(=O)[C@@H]2[C@H](N(CC(F)(F)F)C(=O)C3=CC=CC=C23)C2=CC=CN=C2)C=C1C#N
References
- General References
- Not Available
- External Links
Clinical Trials
- Clinical Trials
Phase Status Purpose Conditions Count 2 Completed Treatment Malaria caused by Plasmodium falciparum / Malaria caused by plasmodium vivax 1 1 Completed Other Malaria 1 1 Completed Treatment Plasmodium Falciparum, Malaria 1
Pharmacoeconomics
- Manufacturers
- Not Available
- Packagers
- Not Available
- Dosage Forms
- Not Available
- Prices
- Not Available
- Patents
- Not Available
Properties
- State
- Not Available
- Experimental Properties
- Not Available
- Predicted Properties
Property Value Source Water Solubility 0.00532 mg/mL ALOGPS logP 3.52 ALOGPS logP 3.64 Chemaxon logS -4.9 ALOGPS pKa (Strongest Acidic) 13.64 Chemaxon pKa (Strongest Basic) 4.78 Chemaxon Physiological Charge 0 Chemaxon Hydrogen Acceptor Count 4 Chemaxon Hydrogen Donor Count 1 Chemaxon Polar Surface Area 86.09 Å2 Chemaxon Rotatable Bond Count 5 Chemaxon Refractivity 116.12 m3·mol-1 Chemaxon Polarizability 42.36 Å3 Chemaxon Number of Rings 4 Chemaxon Bioavailability 1 Chemaxon Rule of Five Yes Chemaxon Ghose Filter Yes Chemaxon Veber's Rule No Chemaxon MDDR-like Rule No Chemaxon - Predicted ADMET Features
- Not Available
Spectra
- Mass Spec (NIST)
- Not Available
- Spectra
Spectrum Spectrum Type Splash Key Predicted MS/MS Spectrum - 10V, Positive (Annotated) Predicted LC-MS/MS splash10-014i-0000900000-7261babfb589b6350312 Predicted MS/MS Spectrum - 10V, Negative (Annotated) Predicted LC-MS/MS splash10-014i-0000900000-cbf8d91663b7c0b265d9 Predicted MS/MS Spectrum - 20V, Negative (Annotated) Predicted LC-MS/MS splash10-00kr-0908700000-89f835437be47a4cbd7c Predicted MS/MS Spectrum - 20V, Positive (Annotated) Predicted LC-MS/MS splash10-00lr-0209700000-5aabb00a6aa438fade4e Predicted MS/MS Spectrum - 40V, Negative (Annotated) Predicted LC-MS/MS splash10-0006-9761400000-32807add19ec664589c1 Predicted MS/MS Spectrum - 40V, Positive (Annotated) Predicted LC-MS/MS splash10-0lki-0693100000-8114dac237c3c27f68a9 Predicted 1H NMR Spectrum 1D NMR Not Applicable Predicted 13C NMR Spectrum 1D NMR Not Applicable - Chromatographic Properties
Collision Cross Sections (CCS)
Adduct CCS Value (Å2) Source type Source [M-H]- 195.59712 predictedDeepCCS 1.0 (2019) [M+H]+ 197.99269 predictedDeepCCS 1.0 (2019) [M+Na]+ 203.90521 predictedDeepCCS 1.0 (2019)
Drug created at October 20, 2016 23:29 / Updated at June 12, 2020 16:53